2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile

• ChemBase ID: 483599
• Molecular Formular: C14H10N4
• Molecular Mass: 234.256
• Monoisotopic Mass: 234.09054634
• SMILES: c12c(n(cc2)C)nccc1c1c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H10N4/c1-18-8-5-12-11(4-7-17-14(12)18)13-10(9-15)3-2-6-16-13/h2-8H,1H3
• InChIKey: JNFSXMCGSJMUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carbonitrile
• Synonyms: 2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1154952
• LogD (pH = 7.4): 2.1169543
• Log P: 2.116973
• Molar Refractivity: 68.1658 cm^3
• Polarizability: 27.684265 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -3.16
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1